ipflufenoquin_CONF61_water

Title:	ipflufenoquin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380499
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF61_water
C	4.604101	-0.897410	-0.609377
C	3.767979	-2.000378	-0.813535
C	2.432582	-1.896569	-0.531230
C	1.899733	-0.689629	-0.033162
C	4.112894	0.284121	-0.133319
C	2.745431	0.421099	0.172834
C	0.110928	0.673910	0.766466
N	2.301699	1.604133	0.650950
C	0.531492	-0.527043	0.279148
F	5.908299	-1.003452	-0.884900
H	4.190996	-2.921288	-1.192618
H	1.777345	-2.743361	-0.686172
F	4.925734	1.323957	0.048662
C	1.039093	1.743957	0.943537
O	-1.167578	0.972122	1.103330
H	-0.144669	-1.359296	0.128944
C	0.564190	3.055795	1.473693
H	1.399392	3.745733	1.567698
H	0.097268	2.946054	2.453678
H	-0.179521	3.506177	0.813206
C	-2.953621	-0.135541	-0.077641
C	-3.860212	-1.199376	0.002210
F	-4.671642	-1.459601	-1.032982
C	-3.970067	-2.053749	1.079369
H	-4.704288	-2.848203	1.058079
C	-3.133388	-1.873676	2.166762
H	-3.205739	-2.528915	3.023526
C	-2.198516	-0.858187	2.140208
H	-1.523854	-0.703653	2.972032
C	-2.117934	-0.018482	1.036806
C	-2.940297	0.754839	-1.327608
C	-2.169496	2.072095	-1.222338
C	-2.358822	-0.040674	-2.499982
H	-1.089691	1.942822	-1.201314
H	-2.478988	2.677452	-0.371161
H	-2.388450	2.644304	-2.128461
H	-2.387082	0.563326	-3.410510
H	-2.900389	-0.965209	-2.694847
H	-1.315434	-0.294483	-2.307484
O	-4.307959	1.084505	-1.550206
H	-4.350008	1.593553	-2.370032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.337195
C1	C2	1.399042
C1	C5	1.365259
C2	C3	1.368853
C2	H11	1.081999
C3	C4	1.410214
C3	H12	1.081850
C4	C6	1.411154
C4	C9	1.412818
C5	C6	1.407994
C5	F13	1.332323
C6	N8	1.350949
C7	O15	1.355354
C7	C14	1.427531
C7	C9	1.362586
N8	C14	1.303584
C9	H16	1.082774
C14	C17	1.492487
O15	C30	1.374372
C17	H20	1.091876
C17	H19	1.091068
C17	H18	1.087389
C21	C31	1.534722
C21	C30	1.397880
C21	C22	1.400010
C22	C24	1.379236
C22	F23	1.340805
C24	C26	1.383792
C24	H25	1.081985
C26	C28	1.380547
C26	H27	1.081026
C28	H29	1.082119
C28	C30	1.388918
C31	O40	1.424335
C31	C32	1.529830
C31	C33	1.531475
C32	H35	1.089378
C32	H36	1.093811
C32	H34	1.087719
C33	H37	1.093012
C33	H39	1.090932
C33	H38	1.089051
O40	H41	0.965926

Solvation input


CPCM Dielectric	-0.03471606Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50902747	Eh
Nuclear Repulsion	2212.92020991	Eh
Electronic Energy	-3451.42923738	Eh
One Electron Energy	-6092.78959895	Eh
Two Electron Energy	2641.36036157	Eh
Potential Energy	-2472.05084409	Eh
Kinetic Energy	1233.54181662	Eh
Virial Ratio	2.00402679
Dispersion correction	-0.021928744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.63789	22.39023	-1.24766
y	5.99739	-7.27978	-1.28239
z	-2.20177	2.02795	-0.17382
μ [Debye]			4.56915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50902747	Eh
Final Single Point Energy	-1238.53095621
CPCM Dielectric	-0.03471606	Eh
Nuclear Repulsion	2212.92020991	Eh
Dispersion correction	-0.021928744	Eh

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